CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195739_p0_t0 (2538470)

Formula C₁₇H₁₃FN₄O₃

MW 340.31

InChIKey OAXNEKSGGITOKI-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.58

logP 3.8743

PSA 96.58

MR 90.3387

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 9.95654

PM7_Total_Energy_ev -4355.57975

PM7_Electronic_Energy_ev -28954.00583

PM7_Dipole_Debye 6.22752

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.148

PM7_LUMO_Energy_ev -1.6

PM7_COSMO_Area_square_ang 346.7

PM7_COSMO_Volue_cubic_ang 378.26

PM7_Electron_Affinity_ev 1.6

PM7_Ionization_Energy_ev 9.148

PM7_Energy_Gap_ev 7.548

PM7_Global_Hardness_ev 3.774

PM7_Global_Softness_ev 0.2649708532061473

PM7_Chemical_Potential_ev -5.374

PM7_Electronigativity_ev 5.374

PM7_Back_Donation_Energy_ev -0.9435

PM7_Electrophilicity_ev 3.8261626921038685

OPENEYE_Name 4-fluoro-~{N}-[1-methyl-5-(4-nitrophenyl)imidazol-2-yl]benzamide

SMILES c1cc(ccc1c2cnc(n2C)NC(=O)c3ccc(cc3)F)[N+](=O)[O-]

Canonical_SMILES Fc1ccc(cc1)C(=O)Nc1ncc(n1C)c1ccc(cc1)[N](=O)O

InChI 1/C17H13FN4O3/c1-21-15(11-4-8-14(9-5-11)22(24)25)10-19-17(21)20-16(23)12-2-6-13(18)7-3-12/h2-10H,1H3,(H,19,20,23)/f/h20H

InChI_3D 1S/C17H14FN4O3/c1-21-15(11-4-8-14(9-5-11)22(24)25)10-19-17(21)20-16(23)12-2-6-13(18)7-3-12/h2-10H,1H3,(H,24,25)(H,19,20,23)

AuxInfo 1/1/N:17,3,4,1,2,7,8,5,6,9,10,11,13,12,14,16,15,25,18,20,19,21,23,22,24/E:(2,3)(4,5)(6,7)(8,9)(24,25)/F:m/E:m/CRV:22.5/rA:38nCCCCCCCCCCCCCCCCCNNNN+O-OOFHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;s1d2;s3d4;s5d6;s7d8;d9s10;;s11;;s9d15;s14s15s17;s15s16;s12;s21;d16;d21;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s20;/rC:-1.9986,.589,0;-1.4631,2.2392,0;4.6986,.225,0;4.1647,1.8758,0;-2.9548,.8992,0;-2.4193,2.5495,0;5.655,.5344,0;5.1211,2.1852,0;;-1.2577,1.2606,0;3.9583,.8973,0;-3.1699,1.8811,0;5.8711,1.516,0;-.3065,.9519,0;1.3131,.9519,0;3.0068,.5895,0;.4992,2.5426,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;-4.1211,2.1897,0;-4.864,1.5203,0;2.7976,-.3883,0;-4.3294,3.1678,0;6.8226,1.8238,0;-1.8938,.1001,0;-1.0912,2.5734,0;4.5933,-.2638,0;3.7931,2.2103,0;-3.3252,.5634,0;-2.522,3.0388,0;6.0252,.1982,0;5.2242,2.6744,0;-.2944,-.4041,0;-.0008,2.5418,0;.9992,2.5434,0;.4984,3.0426,0;2.3692,1.7486,0;

Duplicates CHEMBL5195739_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195739_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195739_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195739_p0_t0.sdf

Formula	C₁₇H₁₃FN₄O₃
MW	340.31
InChIKey	OAXNEKSGGITOKI-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.58
logP	3.8743
PSA	96.58
MR	90.3387
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	9.95654
PM7_Total_Energy_ev	-4355.57975
PM7_Electronic_Energy_ev	-28954.00583
PM7_Dipole_Debye	6.22752
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.148
PM7_LUMO_Energy_ev	-1.6
PM7_COSMO_Area_square_ang	346.7
PM7_COSMO_Volue_cubic_ang	378.26
PM7_Electron_Affinity_ev	1.6
PM7_Ionization_Energy_ev	9.148
PM7_Energy_Gap_ev	7.548
PM7_Global_Hardness_ev	3.774
PM7_Global_Softness_ev	0.2649708532061473
PM7_Chemical_Potential_ev	-5.374
PM7_Electronigativity_ev	5.374
PM7_Back_Donation_Energy_ev	-0.9435
PM7_Electrophilicity_ev	3.8261626921038685
OPENEYE_Name	4-fluoro-~{N}-[1-methyl-5-(4-nitrophenyl)imidazol-2-yl]benzamide
SMILES	c1cc(ccc1c2cnc(n2C)NC(=O)c3ccc(cc3)F)[N+](=O)[O-]
Canonical_SMILES	Fc1ccc(cc1)C(=O)Nc1ncc(n1C)c1ccc(cc1)[N](=O)O
InChI	1/C17H13FN4O3/c1-21-15(11-4-8-14(9-5-11)22(24)25)10-19-17(21)20-16(23)12-2-6-13(18)7-3-12/h2-10H,1H3,(H,19,20,23)/f/h20H
InChI_3D	1S/C17H14FN4O3/c1-21-15(11-4-8-14(9-5-11)22(24)25)10-19-17(21)20-16(23)12-2-6-13(18)7-3-12/h2-10H,1H3,(H,24,25)(H,19,20,23)
AuxInfo	1/1/N:17,3,4,1,2,7,8,5,6,9,10,11,13,12,14,16,15,25,18,20,19,21,23,22,24/E:(2,3)(4,5)(6,7)(8,9)(24,25)/F:m/E:m/CRV:22.5/rA:38nCCCCCCCCCCCCCCCCCNNNN+O-OOFHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;s1d2;s3d4;s5d6;s7d8;d9s10;;s11;;s9d15;s14s15s17;s15s16;s12;s21;d16;d21;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s20;/rC:-1.9986,.589,0;-1.4631,2.2392,0;4.6986,.225,0;4.1647,1.8758,0;-2.9548,.8992,0;-2.4193,2.5495,0;5.655,.5344,0;5.1211,2.1852,0;;-1.2577,1.2606,0;3.9583,.8973,0;-3.1699,1.8811,0;5.8711,1.516,0;-.3065,.9519,0;1.3131,.9519,0;3.0068,.5895,0;.4992,2.5426,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;-4.1211,2.1897,0;-4.864,1.5203,0;2.7976,-.3883,0;-4.3294,3.1678,0;6.8226,1.8238,0;-1.8938,.1001,0;-1.0912,2.5734,0;4.5933,-.2638,0;3.7931,2.2103,0;-3.3252,.5634,0;-2.522,3.0388,0;6.0252,.1982,0;5.2242,2.6744,0;-.2944,-.4041,0;-.0008,2.5418,0;.9992,2.5434,0;.4984,3.0426,0;2.3692,1.7486,0;
Duplicates	CHEMBL5195739_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195739_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195739_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195739_p0_t0.sdf